Orbitals (cdk 2.9 API)

java.lang.Object
- org.openscience.cdk.math.qm.Orbitals

```
public class Orbitals
extends Object
```
This class represents a set of orbitals

Author:

Stephan Michels <stephan@vern.chem.tu-berlin.de>

Source code:
main

Belongs to CDK module:
qm

Created on:

2001-06-14

Constructor Summary

Constructors
Constructor	Description
`Orbitals(IBasis basis)`	Constructs orbitals with a specified base set
`Orbitals(IBasis basis, Matrix C)`	Constructs orbitals with a specified base set and a coefficient matrix

Method Summary

All Methods Instance Methods Concrete Methods
Modifier and Type	Method	Description
`IBasis`	`getBasis()`	Returns the basis set of this orbitals
`Matrix`	`getCoefficients()`	Get the coefficient matrix
`int`	`getCountBasis()`	Set the count of bases
`int`	`getCountElectrons()`	Gets the count of electrons, which occupies the orbitals
`int`	`getCountOrbitals()`	Returns the count of orbitals
`double`	`getValue(int index, double x, double y, double z)`	Get the function value of a orbital at the position (x,y,z)
`Vector`	`getValues(int index, Matrix m)`	Get the function value of a orbital
`void`	`setCoefficients(Matrix C)`	Set a coefficient matrix
`void`	`setCountElectrons(int count)`	Sets the count of electrons, which occupies the orbitals

Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

- Constructor Detail
  - Orbitals
```
public Orbitals(IBasis basis)
```
    Constructs orbitals with a specified base set
  - Orbitals
```
public Orbitals(IBasis basis,
                Matrix C)
```
    Constructs orbitals with a specified base set and a coefficient matrix
- Method Detail
  - setCoefficients
```
public void setCoefficients(Matrix C)
```
    Set a coefficient matrix
  - getCoefficients
```
public Matrix getCoefficients()
```
    Get the coefficient matrix
  - getValue
```
public double getValue(int index,
                       double x,
                       double y,
                       double z)
```
    Get the function value of a orbital at the position (x,y,z)
  - getValues
```
public Vector getValues(int index,
                        Matrix m)
```
    Get the function value of a orbital
  - getBasis
```
public IBasis getBasis()
```
    Returns the basis set of this orbitals
  - getCountBasis
```
public int getCountBasis()
```
    Set the count of bases
  - getCountOrbitals
```
public int getCountOrbitals()
```
    Returns the count of orbitals
  - setCountElectrons
```
public void setCountElectrons(int count)
```
    Sets the count of electrons, which occupies the orbitals
  - getCountElectrons
```
public int getCountElectrons()
```
    Gets the count of electrons, which occupies the orbitals